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ID: ALA432104
Max Phase: Preclinical
Molecular Formula: C21H25N3O3Si
Molecular Weight: 395.54
Molecule Type: Small molecule
Associated Items:
ID: ALA432104
Max Phase: Preclinical
Molecular Formula: C21H25N3O3Si
Molecular Weight: 395.54
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOC(=O)c1ncn2c1CN(C)C(=O)c1cc(C#CC[Si](C)(C)C)ccc1-2
Standard InChI: InChI=1S/C21H25N3O3Si/c1-6-27-21(26)19-18-13-23(2)20(25)16-12-15(8-7-11-28(3,4)5)9-10-17(16)24(18)14-22-19/h9-10,12,14H,6,11,13H2,1-5H3
Standard InChI Key: XJECKSDPJANHEM-UHFFFAOYSA-N
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Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Molecular Weight: 395.54 | Molecular Weight (Monoisotopic): 395.1665 | AlogP: | #Rotatable Bonds: |
Polar Surface Area: | Molecular Species: | HBA: | HBD: |
#RO5 Violations: | HBA (Lipinski): | HBD (Lipinski): | #RO5 Violations (Lipinski): |
CX Acidic pKa: | CX Basic pKa: | CX LogP: | CX LogD: |
Aromatic Rings: | Heavy Atoms: | QED Weighted: | Np Likeness Score: |
1. Liu R, Hu RJ, Zhang P, Skolnick P, Cook JM.. (1996) Synthesis and pharmacological properties of novel 8-substituted imidazobenzodiazepines: high-affinity, selective probes for alpha 5-containing GABAA receptors., 39 (9): [PMID:8627617] [10.1021/jm950887n] |
2. Huang Q, Liu R, Zhang P, He X, McKernan R, Gan T, Bennett DW, Cook JM.. (1998) Predictive models for GABAA/benzodiazepine receptor subtypes: studies of quantitative structure-activity relationships for imidazobenzodiazepines at five recombinant GABAA/benzodiazepine receptor subtypes [alphaxbeta3gamma2 (x = 1-3, 5, and 6)] via comparative molecular field analysis., 41 (21): [PMID:9767648] [10.1021/jm980317y] |
3. Huang Q, He X, Ma C, Liu R, Yu S, Dayer CA, Wenger GR, McKernan R, Cook JM.. (2000) Pharmacophore/receptor models for GABA(A)/BzR subtypes (alpha1beta3gamma2, alpha5beta3gamma2, and alpha6beta3gamma2) via a comprehensive ligand-mapping approach., 43 (1): [PMID:10633039] [10.1021/jm990341r] |
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